Fura 2AM

C44H47N3O24CAS 108964-32-51001.86 g/mol

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AcetalEsterEtherTertiary amine

Properties

Molecular formula
C44H47N3O24
Molar mass
1001.86 g/mol
Exact mass
1001.2549 Da
logP
2.40Crippen estimate
Polar surface area
327.1 Ų
H-bond donors / acceptors
0 / 27
Rotatable bonds
27

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
108964-32-5
SMILES
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(-c3ncc(C(=O)OCOC(C)=O)o3)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIKey
VPSRLGDRGCKUTK-UHFFFAOYSA-N
InChI
InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26(2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38(71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19-42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.00 (s, 1H), 7.13 (s, 1H), 6.94 (s, 1H), 6.76 (s, 1H), 6.56 (m, J = 7.7, 1.6 Hz, 1H), 6.52 (d, J = 1.6 Hz, 1H), 6.50 (m, J = 7.7 Hz, 1H), 5.78 (s, 2H), 5.49 (s, 4H), 5.49 (s, 4H), 4.50 (m, J = 7.0 Hz, 2H), 4.50 (m, J = 7.0 Hz, 2H), 4.04 (s, 4H), 4.04 (s, 4H), 2.35 (s, 3H), 2.05 (s, 6H), 2.05 (s, 3H), 2.05 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.4, 172.4, 171.4, 171.4, 171.4, 167.1, 163.5, 157.9, 148.6, 144.0, 140.3, 138.5, 133.5, 132.2, 127.0, 126.9, 122.2, 117.2, 115.5, 113.6, 107.6, 105.5, 96.7, 85.9, 85.9, 85.8, 72.6, 72.6, 54.6, 54.6, 20.3, 20.3, 20.3, 19.8.
[M + H]+
[M + H]+ Calcd for C44H48N3O24 1002.2622
[M + Na]+
[M + Na]+ Calcd for C44H47N3NaO24 1024.2442
[M − H]−
[M − H]− Calcd for C44H46N3O24 1000.2477
Elemental analysis
Anal. Calcd for C44H47N3O24: C, 52.75; H, 4.73; N, 4.19.

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Names and synonyms

2 names
  • 5-Oxazolecarboxylic acid, 2-[6-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-, (acetyloxy)methyl ester
  • Fura 2 acetoxymethyl ester

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Elsewhere

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